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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6780 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2011-08-24 14:11:14 +00:00
parent 816f984ec7
commit 029a4d2df2
13 changed files with 31 additions and 31 deletions
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4
src/DIPOLE/atom_vec_dipole.cpp
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@ -68,7 +68,7 @@ void AtomVecDipole::grow(int n)
image = memory->grow(atom->image,nmax,"atom:image");
x = memory->grow(atom->x,nmax,3,"atom:x");
v = memory->grow(atom->v,nmax,3,"atom:v");
f = memory->grow(atom->f,nmax,3*comm->nthreads,"atom:f");
f = memory->grow(atom->f,nmax*comm->nthreads,3,"atom:f");
q = memory->grow(atom->q,nmax,"atom:q");
mu = memory->grow(atom->mu,nmax,4,"atom:mu");
@ -822,7 +822,7 @@ bigint AtomVecDipole::memory_usage()
if (atom->memcheck("image")) bytes += memory->usage(image,nmax);
if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
if (atom->memcheck("f")) bytes += memory->usage(f,nmax,3*comm->nthreads);
if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3);
if (atom->memcheck("q")) bytes += memory->usage(q,nmax);
if (atom->memcheck("mu")) bytes += memory->usage(mu,nmax,4);

14
src/KSPACE/pair_coul_long.h
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@ -28,19 +28,19 @@ class PairCoulLong : public Pair {
public:
PairCoulLong(class LAMMPS *);
~PairCoulLong();
virtual void compute(int, int);
virtual void settings(int, char **);
void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
virtual void init_style();
void init_style();
double init_one(int, int);
void write_restart(FILE *);
void read_restart(FILE *);
virtual void write_restart_settings(FILE *);
virtual void read_restart_settings(FILE *);
virtual double single(int, int, int, int, double, double, double, double &);
void write_restart_settings(FILE *);
void read_restart_settings(FILE *);
double single(int, int, int, int, double, double, double, double &);
void *extract(char *, int &);
protected:
private:
double cut_coul,cut_coulsq;
double *cut_respa;
double g_ewald;

4
src/MOLECULE/atom_vec_angle.cpp
View File

@ -69,7 +69,7 @@ void AtomVecAngle::grow(int n)
image = memory->grow(atom->image,nmax,"atom:image");
x = memory->grow(atom->x,nmax,3,"atom:x");
v = memory->grow(atom->v,nmax,3,"atom:v");
f = memory->grow(atom->f,nmax,3*comm->nthreads,"atom:f");
f = memory->grow(atom->f,nmax*comm->nthreads,3,"atom:f");
molecule = memory->grow(atom->molecule,nmax,"atom:molecule");
@ -816,7 +816,7 @@ bigint AtomVecAngle::memory_usage()
if (atom->memcheck("image")) bytes += memory->usage(image,nmax);
if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
if (atom->memcheck("f")) bytes += memory->usage(f,nmax,3*comm->nthreads);
if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3);
if (atom->memcheck("molecule")) bytes += memory->usage(molecule,nmax);
if (atom->memcheck("nspecial")) bytes += memory->usage(nspecial,nmax,3);

4
src/MOLECULE/atom_vec_bond.cpp
View File

@ -70,7 +70,7 @@ void AtomVecBond::grow(int n)
image = memory->grow(atom->image,nmax,"atom:image");
x = memory->grow(atom->x,nmax,3,"atom:x");
v = memory->grow(atom->v,nmax,3,"atom:v");
f = memory->grow(atom->f,nmax,3*comm->nthreads,"atom:f");
f = memory->grow(atom->f,nmax*comm->nthreads,3,"atom:f");
molecule = memory->grow(atom->molecule,nmax,"atom:molecule");
@ -774,7 +774,7 @@ bigint AtomVecBond::memory_usage()
if (atom->memcheck("image")) bytes += memory->usage(image,nmax);
if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
if (atom->memcheck("f")) bytes += memory->usage(f,nmax,3*comm->nthreads);
if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3);
if (atom->memcheck("molecule")) bytes += memory->usage(molecule,nmax);
if (atom->memcheck("nspecial")) bytes += memory->usage(nspecial,nmax,3);

4
src/MOLECULE/atom_vec_full.cpp
View File

@ -70,7 +70,7 @@ void AtomVecFull::grow(int n)
image = memory->grow(atom->image,nmax,"atom:image");
x = memory->grow(atom->x,nmax,3,"atom:x");
v = memory->grow(atom->v,nmax,3,"atom:v");
f = memory->grow(atom->f,nmax,3*comm->nthreads,"atom:f");
f = memory->grow(atom->f,nmax*comm->nthreads,3,"atom:f");
q = memory->grow(atom->q,nmax,"atom:q");
molecule = memory->grow(atom->molecule,nmax,"atom:molecule");
@ -986,7 +986,7 @@ bigint AtomVecFull::memory_usage()
if (atom->memcheck("image")) bytes += memory->usage(image,nmax);
if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
if (atom->memcheck("f")) bytes += memory->usage(f,nmax,3*comm->nthreads);
if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3);
if (atom->memcheck("q")) bytes += memory->usage(q,nmax);
if (atom->memcheck("molecule")) bytes += memory->usage(molecule,nmax);

4
src/MOLECULE/atom_vec_molecular.cpp
View File

@ -70,7 +70,7 @@ void AtomVecMolecular::grow(int n)
image = memory->grow(atom->image,nmax,"atom:image");
x = memory->grow(atom->x,nmax,3,"atom:x");
v = memory->grow(atom->v,nmax,3,"atom:v");
f = memory->grow(atom->f,nmax,3*comm->nthreads,"atom:f");
f = memory->grow(atom->f,nmax*comm->nthreads,3,"atom:f");
molecule = memory->grow(atom->molecule,nmax,"atom:molecule");
@ -966,7 +966,7 @@ bigint AtomVecMolecular::memory_usage()
if (atom->memcheck("image")) bytes += memory->usage(image,nmax);
if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
if (atom->memcheck("f")) bytes += memory->usage(f,nmax,3*comm->nthreads);
if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3);
if (atom->memcheck("molecule")) bytes += memory->usage(molecule,nmax);
if (atom->memcheck("nspecial")) bytes += memory->usage(nspecial,nmax,3);

4
src/PERI/atom_vec_peri.cpp
View File

@ -72,7 +72,7 @@ void AtomVecPeri::grow(int n)
image = memory->grow(atom->image,nmax,"atom:image");
x = memory->grow(atom->x,nmax,3,"atom:x");
v = memory->grow(atom->v,nmax,3,"atom:v");
f = memory->grow(atom->f,nmax,3*comm->nthreads,"atom:f");
f = memory->grow(atom->f,nmax*comm->nthreads,3,"atom:f");
vfrac = memory->grow(atom->vfrac,nmax,"atom:vfrac");
rmass = memory->grow(atom->rmass,nmax,"atom:rmass");
@ -824,7 +824,7 @@ bigint AtomVecPeri::memory_usage()
if (atom->memcheck("image")) bytes += memory->usage(image,nmax);
if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
if (atom->memcheck("f")) bytes += memory->usage(f,nmax,3*comm->nthreads);
if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3);
if (atom->memcheck("vfrac")) bytes += memory->usage(vfrac,nmax);
if (atom->memcheck("rmass")) bytes += memory->usage(rmass,nmax);

4
src/USER-AWPMD/atom_vec_wavepacket.cpp
View File

@ -78,7 +78,7 @@ void AtomVecWavepacket::grow(int n)
image = memory->grow(atom->image,nmax,"atom:image");
x = memory->grow(atom->x,nmax,3,"atom:x");
v = memory->grow(atom->v,nmax,3,"atom:v");
f = memory->grow(atom->f,nmax,3*comm->nthreads,"atom:f");
f = memory->grow(atom->f,nmax*comm->nthreads,3,"atom:f");
q = memory->grow(atom->q,nmax,"atom:q");
spin = memory->grow(atom->spin,nmax,"atom:spin");
@ -991,7 +991,7 @@ bigint AtomVecWavepacket::memory_usage()
if (atom->memcheck("image")) bytes += memory->usage(image,nmax);
if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
if (atom->memcheck("f")) bytes += memory->usage(f,nmax,3*comm->nthreads);
if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3);
if (atom->memcheck("q")) bytes += memory->usage(q,nmax);
if (atom->memcheck("spin")) bytes += memory->usage(spin,nmax);

4
src/USER-EFF/atom_vec_electron.cpp
View File

@ -72,7 +72,7 @@ void AtomVecElectron::grow(int n)
image = memory->grow(atom->image,nmax,"atom:image");
x = memory->grow(atom->x,nmax,3,"atom:x");
v = memory->grow(atom->v,nmax,3,"atom:v");
f = memory->grow(atom->f,nmax,3*comm->nthreads,"atom:f");
f = memory->grow(atom->f,nmax*comm->nthreads,3,"atom:f");
q = memory->grow(atom->q,nmax,"atom:q");
spin = memory->grow(atom->spin,nmax,"atom:spin");
@ -839,7 +839,7 @@ bigint AtomVecElectron::memory_usage()
if (atom->memcheck("image")) bytes += memory->usage(image,nmax);
if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
if (atom->memcheck("f")) bytes += memory->usage(f,nmax,3*comm->nthreads);
if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3);
if (atom->memcheck("q")) bytes += memory->usage(q,nmax);
if (atom->memcheck("spin")) bytes += memory->usage(spin,nmax);

4
src/atom_vec_atomic.cpp
View File

@ -64,7 +64,7 @@ void AtomVecAtomic::grow(int n)
image = memory->grow(atom->image,nmax,"atom:image");
x = memory->grow(atom->x,nmax,3,"atom:x");
v = memory->grow(atom->v,nmax,3,"atom:v");
f = memory->grow(atom->f,nmax,3*comm->nthreads,"atom:f");
f = memory->grow(atom->f,nmax*comm->nthreads,3,"atom:f");
if (atom->nextra_grow)
for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
@ -630,7 +630,7 @@ bigint AtomVecAtomic::memory_usage()
if (atom->memcheck("image")) bytes += memory->usage(image,nmax);
if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
if (atom->memcheck("f")) bytes += memory->usage(f,nmax,3*comm->nthreads);
if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3);
return bytes;
}

4
src/atom_vec_charge.cpp
View File

@ -66,7 +66,7 @@ void AtomVecCharge::grow(int n)
image = memory->grow(atom->image,nmax,"atom:image");
x = memory->grow(atom->x,nmax,3,"atom:x");
v = memory->grow(atom->v,nmax,3,"atom:v");
f = memory->grow(atom->f,nmax,3*comm->nthreads,"atom:f");
f = memory->grow(atom->f,nmax*comm->nthreads,3,"atom:f");
q = memory->grow(atom->q,nmax,"atom:q");
@ -695,7 +695,7 @@ bigint AtomVecCharge::memory_usage()
if (atom->memcheck("image")) bytes += memory->usage(image,nmax);
if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
if (atom->memcheck("f")) bytes += memory->usage(f,nmax,3*comm->nthreads);
if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3);
if (atom->memcheck("q")) bytes += memory->usage(q,nmax);

4
src/atom_vec_ellipsoid.cpp
View File

@ -86,7 +86,7 @@ void AtomVecEllipsoid::grow(int n)
image = memory->grow(atom->image,nmax,"atom:image");
x = memory->grow(atom->x,nmax,3,"atom:x");
v = memory->grow(atom->v,nmax,3,"atom:v");
f = memory->grow(atom->f,nmax,3*comm->nthreads,"atom:f");
f = memory->grow(atom->f,nmax*comm->nthreads,3,"atom:f");
rmass = memory->grow(atom->rmass,nmax,"atom:rmass");
angmom = memory->grow(atom->angmom,nmax,3,"atom:angmom");
@ -1246,7 +1246,7 @@ bigint AtomVecEllipsoid::memory_usage()
if (atom->memcheck("image")) bytes += memory->usage(image,nmax);
if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
if (atom->memcheck("f")) bytes += memory->usage(f,nmax,3*comm->nthreads);
if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3);
if (atom->memcheck("rmass")) bytes += memory->usage(rmass,nmax);
if (atom->memcheck("angmom")) bytes += memory->usage(angmom,nmax,3);

4
src/atom_vec_sphere.cpp
View File

@ -97,7 +97,7 @@ void AtomVecSphere::grow(int n)
image = memory->grow(atom->image,nmax,"atom:image");
x = memory->grow(atom->x,nmax,3,"atom:x");
v = memory->grow(atom->v,nmax,3,"atom:v");
f = memory->grow(atom->f,nmax,3*comm->nthreads,"atom:f");
f = memory->grow(atom->f,nmax*comm->nthreads,3,"atom:f");
radius = memory->grow(atom->radius,nmax,"atom:radius");
rmass = memory->grow(atom->rmass,nmax,"atom:rmass");
@ -1048,7 +1048,7 @@ bigint AtomVecSphere::memory_usage()
if (atom->memcheck("image")) bytes += memory->usage(image,nmax);
if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
if (atom->memcheck("f")) bytes += memory->usage(f,nmax,3*comm->nthreads);
if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3);
if (atom->memcheck("radius")) bytes += memory->usage(radius,nmax);
if (atom->memcheck("rmass")) bytes += memory->usage(rmass,nmax);